4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

C37H31F3N8 — CID 58034534

IUPAC4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccc(C(F)(F)F)cc7)n[nH]6)CC5)cc4)nc3n2n1
InChIInChI=1S/C37H31F3N8/c1-23-19-32-41-21-29-20-31(25-5-3-2-4-6-25)33(42-36(29)48(32)46-23)26-9-7-24(8-10-26)22-47-17-15-28(16-18-47)35-43-34(44-45-35)27-11-13-30(14-12-27)37(38,39)40/h2-14,19-21,28H,15-18,22H2,1H3,(H,43,44,45)
InChIKeyWNLZCCYJPTVDAY-UHFFFAOYSA-N
MW644.71 g/mol
LogP8.10
Rot. Bonds6

About 4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 58034534) has the molecular formula C37H31F3N8 and a molecular weight of 644.71 g/mol. Its IUPAC name is 4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

Compound Name4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
PubChem CID58034534
Molecular FormulaC37H31F3N8
Molecular Weight644.71 g/mol
Exact Mass644.26
IUPAC Name4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccc(C(F)(F)F)cc7)n[nH]6)CC5)cc4)nc3n2n1
InChIInChI=1S/C37H31F3N8/c1-23-19-32-41-21-29-20-31(25-5-3-2-4-6-25)33(42-36(29)48(32)46-23)26-9-7-24(8-10-26)22-47-17-15-28(16-18-47)35-43-34(44-45-35)27-11-13-30(14-12-27)37(38,39)40/h2-14,19-21,28H,15-18,22H2,1H3,(H,43,44,45)
InChIKeyWNLZCCYJPTVDAY-UHFFFAOYSA-N
XLogP8.10
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.71
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The IUPAC name of 4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (CID 58034534) is 4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.
What is the SMILES notation for 4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The canonical SMILES for 4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccc(C(F)(F)F)cc7)n[nH]6)CC5)cc4)nc3n2n1.
What is the InChIKey of 4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The InChIKey is WNLZCCYJPTVDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N8/c1-23-19-32-41-21-29-20-31(25-5-3-2-4-6-25)33(42-36(29)48(32)46-23)26-9-7-24(8-10-26)22-47-17-15-28(16-18-47)35-43-34(44-45-35)27-11-13-30(14-12-27)37(38,39)40/h2-14,19-21,28H,15-18,22H2,1H3,(H,43,44,45).
What are the key properties of 4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 644.71 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11-phenyl-12-[4-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 58034534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).